4-Chloro-1H-pyrazolo[3,4-D]pyrimidin-6-amine

C₅H₄ClN₅CAS 100644-65-3169.57 g/mol

Open in Covalent MOL file

Aryl halide Primary amine

Properties

Molecular formula: C₅H₄ClN₅
Molar mass: 169.57 g/mol
Exact mass: 169.0155 Da
logP: 0.59Crippen estimate
Polar surface area: 80.5 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 0

Hazards

Danger

H301 Toxic if swallowed95.2% of notifiers
H312 Harmful in contact with skin97.6% of notifiers
H332 Harmful if inhaled97.6% of notifiers

Aggregated from 42 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P317, P321, P330, P362+P364, P405, P501

Identifiers

CAS number

100644-65-3

SMILES

C1=NNC2=C1C(=NC(=N2)N)Cl

InChIKey

ASKOHPBJRRSUSJ-UHFFFAOYSA-N

InChI

InChI=1S/C5H4ClN5/c6-3-2-1-8-11-4(2)10-5(7)9-3/h1H,(H3,7,8,9,10,11)

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Work with 4-Chloro-1H-pyrazolo[3,4-D]pyrimidin-6-amine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4,6-Dichloro-1H-pyrazolo(3,4-d)pyrimidine42754-96-165 % similar 2-Amino-4-chloropyrrolo[2,3-D]pyrimidine84955-31-754 % similar 4-Chloro-1H-pyrazolo[3,4-d]pyrimidine5399-92-850 % similar 4,5-Dichloropyrimidin-2-amine403854-21-740 % similar 2-Amino-4-chloro-5H-pyrrolo[3,2-D]pyrimidine943736-58-138 % similar 5-Bromo-4-chloropyrimidin-2-amine1044767-99-838 % similar 2-Amino-4-chloro-5-fluoropyrimidine1683-75-638 % similar 4-Chloro-1H-pyrazolo[3,4-b]pyridine29274-28-037 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Amino-6-chloropurine10310-21-1 2-Chloroadenine1839-18-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook